Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585715 | 2mig RC | 19678 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mig
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 8.7
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 30.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 9.707
_Stereo_assign_list.Total_e_high_states 15.949
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 ARG QB 14 no 60.0 49.1 0.086 0.175 0.089 2 1 no 0.549 0 3
1 1 ARG QD 21 no 60.0 29.6 0.363 1.229 0.866 1 0 yes 2.179 3 5
1 1 ARG QG 13 yes 80.0 64.8 0.189 0.291 0.103 2 1 no 0.549 0 3
1 2 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 LYS QD 7 no 70.0 65.9 0.251 0.380 0.129 3 2 no 0.738 0 1
1 2 LYS QE 18 no 80.0 45.7 0.127 0.278 0.151 2 2 no 0.738 0 1
1 2 LYS QG 17 no 80.0 32.7 0.046 0.141 0.095 2 2 no 0.429 0 0
1 3 VAL QG 19 no 40.0 85.2 0.128 0.150 0.022 1 0 no 0.471 0 0
1 4 PRO QB 16 no 80.0 100.0 0.050 0.050 0.000 2 2 no 0.000 0 0
1 4 PRO QG 3 yes 90.0 38.8 0.594 1.529 0.935 5 3 yes 1.598 4 5
1 6 GLY QA 12 no 70.0 3.4 0.001 0.015 0.015 2 0 no 0.286 0 0
1 7 SER QB 11 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASN QB 4 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.084 0 0
1 9 PRO QB 6 no 60.0 79.0 0.739 0.935 0.196 3 2 yes 1.265 3 3
1 9 PRO QD 10 no 90.0 89.6 1.155 1.289 0.134 2 0 yes 1.102 1 1
1 10 GLN QB 5 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.078 0 0
1 10 GLN QE 1 no 70.0 16.0 0.815 5.092 4.276 8 8 yes 3.121 10 14
1 10 GLN QG 8 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 11 LYS QB 9 no 30.0 14.6 0.000 0.001 0.001 2 0 no 0.108 0 0
1 11 LYS QD 23 no 70.0 43.5 0.680 1.562 0.882 1 1 yes 1.175 2 2
1 11 LYS QE 15 no 50.0 39.9 1.009 2.526 1.517 2 2 yes 1.551 4 6
1 11 LYS QG 22 no 70.0 12.8 0.007 0.058 0.051 1 1 no 0.117 0 0
1 12 ASN QB 2 no 70.0 0.1 0.000 0.246 0.246 6 4 no 0.000 0 0
stop_
save_